材料科学
Electronic trap states are a critical yet unavoidable aspect of semiconductor devices, impacting performance of various electronic devices such as transistors, memory devices, solar cells, and LEDs. The density, energy level, and position…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
The magneto-optical properties of a Zn$_{0.99}$Mn$_{0.01}$Se/Be$_{0.93}$Mn$_{0.07} $Te diluted magnetic semiconductor heterostructure with type-II band alignment are investigated at cryogenic temperatures down to 16 mK. The temperature of…
Controlling the chirality and yield of carbon nanotubes is essential for their diverse applications from macroscopic composites to nanoelectronics. Floating-catalyst chemical vapor deposition is widely employed as a scalable synthesis…
The discovery and design of new materials are paramount in the development of green technologies. High entropy oxides represent one such group that has only been tentatively explored, mainly due to the inherent problem of navigating vast…
Microscopic and dynamic control over quantum states is essential for bridging fundamental studies of material properties to device function. Realizing such control at combined high spatial resolution and ultrafast temporal precision remains…
Predicting the melting temperature (Tm) of multi-component and high-entropy alloys (HEAs) is critical for high-temperature applications but computationally expensive using traditional CALPHAD or DFT methods. In this work, we develop a…
This paper presents a first step toward a pragmatic phenomenological multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and…
Group 14 Zintl clusters are promising molecular building blocks for nanoscale architecture. Endohedral variants, which encapsulate d/f-block metals within p-block semimetal cages, provide insights into intermetallic bonding and compound…
We present an optical study of near-surface Er$^{3+}$ ensembles in waveguide-integrated CaWO$_4$ and YVO$_4$, investigating how nanophotonic coupling modifies rare-earth spectroscopy. In particular, we compare bulk excitation with…
In 1T-TaS2, the nearly-commensurate charge density wave (NC-CDW) exhibits emergent chirality, a property of interest for technological applications such as memory. We study the relationship between chirality and topological defects using…
When a coplanar antiferromagnet (AFM) with $xy$-plane magnetic moments exhibits a spin-split band structure and unidirectional spin polarization along $z$, the spin polarization is forced to be an odd function of momentum by the fundamental…
The persistence of ferroelectricity in ultrathin HfO$_2$ films challenges conventional theories, particularly given the paradoxical observation that the out-of-plane lattice spacing increases as the film thickness decreases, a reverse size…
Ultrathin nanowires could play a central role in next-generation downscaled electronics. Here, we explore some of the most promising candidates identified from previous high-throughput screening: CuC$_2$, TaSe$_3$, and AuSe$_2$, to gain…
The problem of capturing physical spin torques in non-collinear magnetic systems has dominated the scene of spin-density functional theory (SDFT) in the last two decades. Progress has been hindered by the fact that the spin torque is…
Magneto-optic Kerr effect (MOKE) is a powerful probe of broken time-reversal symmetry ($\mathcal{T}$), typically used to study ferromagnets. While MOKE has been observed in some antiferromagnets (AFMs) with vanishing magnetization, it is…
Hybrid energy-harvesting systems combining perovskite solar cells (PSCs) with drop-driven triboelectric nanogenerators (D-TENGs) provide continuous power under various weather conditions. However, halide perovskites' vulnerability to…
We perform Low Energy Ion Scattering with He ions ranging in energy from 1 keV to 3 keV on CaSiO$_3$ using a commercial electrostatic detector system and determine the charge fraction of scattered ions from comparison with Binary Collision…
Organic semiconductors are attractive building blocks for electronic devices due to their low cost and flexibility. Furthermore, heterostructures with type-II band alignments can efficiently separate photogenerated charges via a charge…
We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes. Starting from more than 30,000 Li-containing experimental structures…